5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C14H12FN7O5S2 — CID 137422092

IUPAC5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESN#CN/C(N)=N/CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C14H12FN7O5S2/c15-8-3-7(29(26,27)22-12-11(13(24)25)20-6-28-12)1-2-9(8)21-10(23)4-18-14(17)19-5-16/h1-3,6,22H,4H2,(H,21,23)(H,24,25)(H3,17,18,19)
InChIKeyNYKPSHFMMUFJQN-UHFFFAOYSA-N
MW441.43 g/mol
LogP0.11
Rot. Bonds7

About 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422092) has the molecular formula C14H12FN7O5S2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422092
Molecular FormulaC14H12FN7O5S2
Molecular Weight441.43 g/mol
Exact Mass441.03
IUPAC Name5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESN#CN/C(N)=N/CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C14H12FN7O5S2/c15-8-3-7(29(26,27)22-12-11(13(24)25)20-6-28-12)1-2-9(8)21-10(23)4-18-14(17)19-5-16/h1-3,6,22H,4H2,(H,21,23)(H,24,25)(H3,17,18,19)
InChIKeyNYKPSHFMMUFJQN-UHFFFAOYSA-N
XLogP0.11
TPSA199.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 137422092) is 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is N#CN/C(N)=N/CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NYKPSHFMMUFJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN7O5S2/c15-8-3-7(29(26,27)22-12-11(13(24)25)20-6-28-12)1-2-9(8)21-10(23)4-18-14(17)19-5-16/h1-3,6,22H,4H2,(H,21,23)(H,24,25)(H3,17,18,19).
What are the key properties of 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 441.43 g/mol, XLogP of 0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).